3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid

C27H28N4O3 — CID 11554302

IUPAC3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc(CCC(=O)O)cc2)n1
InChIInChI=1S/C27H28N4O3/c1-27(2,3)23-17-24(31(30-23)20-14-11-18(12-15-20)13-16-25(32)33)29-26(34)28-22-10-6-8-19-7-4-5-9-21(19)22/h4-12,14-15,17H,13,16H2,1-3H3,(H,32,33)(H2,28,29,34)
InChIKeyBGILUSFJZNBOJI-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.98
Rot. Bonds6

About 3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid

3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid (PubChem CID 11554302) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid
PubChem CID11554302
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc(CCC(=O)O)cc2)n1
InChIInChI=1S/C27H28N4O3/c1-27(2,3)23-17-24(31(30-23)20-14-11-18(12-15-20)13-16-25(32)33)29-26(34)28-22-10-6-8-19-7-4-5-9-21(19)22/h4-12,14-15,17H,13,16H2,1-3H3,(H,32,33)(H2,28,29,34)
InChIKeyBGILUSFJZNBOJI-UHFFFAOYSA-N
XLogP5.98
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid (CID 11554302) is 3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid is CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2ccc(CCC(=O)O)cc2)n1.
What is the InChIKey of 3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid?
The InChIKey is BGILUSFJZNBOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-27(2,3)23-17-24(31(30-23)20-14-11-18(12-15-20)13-16-25(32)33)29-26(34)28-22-10-6-8-19-7-4-5-9-21(19)22/h4-12,14-15,17H,13,16H2,1-3H3,(H,32,33)(H2,28,29,34).
What are the key properties of 3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid?
3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid has a molecular weight of 456.55 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 11554302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).